@MOLECULE 50089302 49 53 1 SMALL USER_CHARGES @ATOM 1 S1 6.4609 1.5099 -2.1327 S 1 noname -0.0840 2 O1 6.2684 0.8412 -3.5623 O.2 1 noname -0.1925 3 O2 7.9843 1.9231 -1.9416 O.2 1 noname -0.1925 4 N1 5.4913 2.8772 -2.0189 N.3 1 noname 0.0873 5 C1 6.0111 0.3800 -0.9023 C.2 1 noname 0.0613 6 C2 6.0488 3.8791 -2.7125 C.2 1 noname 0.0067 7 C3 6.1471 0.7215 0.4382 C.2 1 noname 0.1045 8 C4 5.5138 -0.8693 -1.2542 C.2 1 noname 0.0437 9 C5 5.7625 4.1008 -4.0866 C.2 1 noname 0.0171 10 C6 6.9720 4.7968 -2.1189 C.2 1 noname -0.0077 11 F1 6.6125 1.8909 0.7676 F 1 noname -0.1491 12 C7 5.7857 -0.1863 1.4268 C.2 1 noname 0.0636 13 C8 5.1524 -1.7772 -0.2656 C.2 1 noname 0.0109 14 N2 6.3217 5.1432 -4.7877 N.2 1 noname -0.2566 15 C9 4.8472 3.1949 -4.7745 C.3 1 noname 0.0373 16 C10 7.5795 5.8661 -2.8391 C.2 1 noname -0.0113 17 C11 5.2883 -1.4357 1.0749 C.2 1 noname 0.0640 18 C12 7.2097 6.0397 -4.2310 C.2 1 noname 0.0004 19 C13 8.4999 6.6849 -2.1291 C.2 1 noname 0.0438 20 F2 4.9501 -2.2854 2.0002 F 1 noname -0.1601 21 S2 9.5804 6.3944 -0.7711 S.3 1 noname -0.1694 22 C14 8.6902 8.0338 -2.4277 C.2 1 noname 0.0180 23 C15 10.2151 8.0499 -0.6885 C.2 1 noname 0.0810 24 C16 9.6009 8.8031 -1.7021 C.2 1 noname 0.0532 25 N3 11.1202 8.6036 0.1632 N.2 1 noname -0.1889 26 C17 9.9454 10.1855 -1.8721 C.2 1 noname 0.0479 27 C18 11.4634 9.9181 0.0492 C.2 1 noname 0.0623 28 N4 10.8741 10.6507 -0.9516 N.2 1 noname -0.2077 29 C19 9.3979 11.0684 -2.9065 C.2 1 noname -0.0090 30 C20 9.8242 12.4500 -2.9677 C.2 1 noname 0.0018 31 C21 8.4354 10.5972 -3.8779 C.2 1 noname 0.0018 32 C22 9.2841 13.3086 -3.9759 C.2 1 noname 0.0059 33 C23 7.9104 11.4480 -4.8618 C.2 1 noname 0.0059 34 N5 8.3724 12.7450 -4.8407 N.2 1 noname -0.2437 35 H1 4.6178 3.0862 -1.5570 H 1 noname 0.1506 36 H2 5.4072 -1.1371 -2.3054 H 1 noname 0.0641 37 H3 7.2250 4.6754 -1.0657 H 1 noname 0.0647 38 H4 5.8923 0.0815 2.4780 H 1 noname 0.0684 39 H5 4.7624 -2.7569 -0.5416 H 1 noname 0.0653 40 H6 4.2753 2.6289 -4.0393 H 1 noname 0.0296 41 H7 4.1654 3.7723 -5.3989 H 1 noname 0.0296 42 H8 5.4176 2.5072 -5.3989 H 1 noname 0.0296 43 H9 7.5983 6.8426 -4.8574 H 1 noname 0.0846 44 H10 8.1212 8.4917 -3.2368 H 1 noname 0.0645 45 H11 12.1832 10.3670 0.7337 H 1 noname 0.1062 46 H12 10.5505 12.8430 -2.2562 H 1 noname 0.0645 47 H13 8.0929 9.5625 -3.8682 H 1 noname 0.0645 48 H14 9.5582 14.3583 -4.0817 H 1 noname 0.0839 49 H15 7.1823 11.1188 -5.6031 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 19 21 1 23 19 22 2 24 21 23 1 25 22 24 1 26 23 25 1 27 23 24 2 28 24 26 1 29 25 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 29 30 2 34 29 31 1 35 30 32 1 36 31 33 2 37 32 34 2 38 33 34 1 39 4 35 1 40 8 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 18 43 1 48 22 44 1 49 27 45 1 50 30 46 1 51 31 47 1 52 32 48 1 53 33 49 1 @SUBSTRUCTURE 1 noname 1